3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride

C29H23Cl3N2O — CID 126616932

IUPAC3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride
SMILESCl.Oc1cccc(-n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)c1
InChIInChI=1S/C29H22Cl2N2O.ClH/c30-22-11-6-18(7-12-22)28(19-8-13-23(31)14-9-19)21-10-15-26-27(16-21)33(29(32-26)20-4-5-20)24-2-1-3-25(34)17-24;/h1-3,6-17,20,28,34H,4-5H2;1H
InChIKeyOCEIZPLUHWRNPL-UHFFFAOYSA-N
MW521.88 g/mol
LogP8.52
Rot. Bonds5

About 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride

3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride (PubChem CID 126616932) has the molecular formula C29H23Cl3N2O and a molecular weight of 521.88 g/mol. Its IUPAC name is 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride
PubChem CID126616932
Molecular FormulaC29H23Cl3N2O
Molecular Weight521.88 g/mol
Exact Mass520.09
IUPAC Name3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride
SMILESCl.Oc1cccc(-n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)c1
InChIInChI=1S/C29H22Cl2N2O.ClH/c30-22-11-6-18(7-12-22)28(19-8-13-23(31)14-9-19)21-10-15-26-27(16-21)33(29(32-26)20-4-5-20)24-2-1-3-25(34)17-24;/h1-3,6-17,20,28,34H,4-5H2;1H
InChIKeyOCEIZPLUHWRNPL-UHFFFAOYSA-N
XLogP8.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
CID 126616556
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 126616448
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
CID 126616481
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
CID 126616457
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
CID 126616380
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
CID 126616767
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616697
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
CID 126641338
[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
CID 126616230
2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616625
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549
methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate
CID 126616444

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride?
The IUPAC name of 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride (CID 126616932) is 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride?
The canonical SMILES for 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride is Cl.Oc1cccc(-n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)c1.
What is the InChIKey of 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride?
The InChIKey is OCEIZPLUHWRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O.ClH/c30-22-11-6-18(7-12-22)28(19-8-13-23(31)14-9-19)21-10-15-26-27(16-21)33(29(32-26)20-4-5-20)24-2-1-3-25(34)17-24;/h1-3,6-17,20,28,34H,4-5H2;1H.
What are the key properties of 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride?
3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride has a molecular weight of 521.88 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]phenol;hydrochloride is sourced from PubChem (CID 126616932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).